MMsINC Database Search


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MMsINC code: MMs00333212

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O1CCCC1CNC(=O)COC(=O)c1occc1

InChI:

InChI=1/C12H15NO5/c14-11(13-7-9-3-1-5-16-9)8-18-12(15)10-4-2-6-17-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4106 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -2.38577	SlogP: 0.7316	Reactive groups: 0

Topological Properties
Globularity: 0.0201398	Sterimol/B1: 2.96616	Sterimol/B2: 3.11332	Sterimol/B3: 3.61956
Sterimol/B4: 3.95898	Sterimol/L: 17.928

Surface and Volume Properties
Accessible surface: 507.01	Positive charged surface: 332.741	Negative charged surface: 174.269	Volume: 231.875
Hydrophobic surface: 387.878	Hydrophilic surface: 119.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.